manual
quickstart
instguide
update
basis
Next: 15.7 CABS Singles correction
Up: 15 Explicitly correlated methods
Previous: 15.5 Basis sets
Contents
Symmetry cannot be used in DF-LMP2-F12 calculations.
However, in MP2-F12, DF-MP2-F12, DF-RMP2-F12, CCSD(T)-F12 and UCCSD(T)-F12 calculations Abelian symmetry can be used as usual;
in these cases the preceding DF-MP2-F12 calculations will be automatically performed without symmetry, and the integrals
that are necessary for subsequent CCSD-F12 or UCCSD-F12 calculations will be transformed to the symmetry adapted basis.
This is fully automatic and transparent to the user. Note, however, that the prefix DF- turns off symmetry automatically,
and if you want to use symmetry in the HF calculations preceding the DF-MP2-F12 or DF-MP2-F12 calculations the symmetry
elements (or AUTO) must be specified either in the geometry block, or on a SYMMETRY directive preceding the
geometry block.
molpro@molpro.net 2012-02-11